/ Home
/ SUBMISSION

/ The BJOC
/ Diamond Open Access
/ Journal Statistics
/ Editorial Board
/ Community
/ Call for papers

/ Latest Articles
/ Most accessed
/ Thematic issues
/ Volumes
/ Authors

/ Alerts

/ TWITTER
/ LINKEDIN
/ Mastodon
/ RSS FEED

Empty search

Article Type

Publication Date Range

Search Tips

This search combines search strings from the content search (i.e. "Full Text", "Author", "Title", "Abstract", or "Keywords") with "Article Type" and "Publication Date Range" using the AND operator.

Search Examples

aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)

BROWSE
Latest Articles
Most accessed
thematic issues
volumes
authors

BROWSE

Latest Articles Most Accessed Thematic Issues Volumes Authors

Author

3 article(s) from Raffaini, Giuseppina

Inclusion complexes of β-cyclodextrin with tricyclic drugs: an X-ray diffraction, NMR and molecular dynamics study

Franca Castiglione,
Fabio Ganazzoli,
Luciana Malpezzi,
Andrea Mele,
Walter Panzeri and
Giuseppina Raffaini

Beilstein J. Org. Chem. 2017, 13, 714–719, doi:10.3762/bjoc.13.70

PDF

Graphical Abstract

Figure 1: Molecular formulae and atom numbering of cyclobenzaprine (1, left) and amitriptyline (2, right). E ...

Jump to Figure 1

Figure 2: Left: Job’s plot for H3’ chemical shift variations of the complex β-CD/1. Right: Job’s plot for H11...

Jump to Figure 2

Figure 3: Expansion of 2D-ROESY of 1/β-CD (left) and 2/β-CD (right) complexes. Atom numbering is referred to Figure 1...

Jump to Figure 3

Figure 4: X-ray diffraction structures of 1/β-CD (top) and 2/β-CD (bottom) complexes.

Jump to Figure 4

Figure 5: The distance between the center of mass (c.o.m.) of molecule 1 (at left) and of molecule 2 (at righ...

Jump to Figure 5

Figure 6: The value of the C9–C10 dihedral angle as a function of time for the complexes of molecule 1 and 2 ...

Jump to Figure 6

Figure 7: Snapshots of the conformational transition in 2/β-CD in water taken at a 1 ps interval.

Jump to Figure 7

Album

Supp Info

Full Research Paper

Published 13 Apr 2017

Full text

Aggregation behavior of amphiphilic cyclodextrins in a nonpolar solvent: evidence of large-scale structures by atomistic molecular dynamics simulations and solution studies

Giuseppina Raffaini,
Fabio Ganazzoli and
Antonino Mazzaglia

Beilstein J. Org. Chem. 2016, 12, 73–80, doi:10.3762/bjoc.12.8

PDF

Graphical Abstract

Scheme 1: (a) Typical structure of aCD bearing hydrophobic chains (R) at the primary side and hydrophilic cha...

Jump to Scheme 1

Figure 1: The aggregate of eight molecules of the aCD of Scheme 1 with n = 0, obtained from the first trial random ar...

Jump to Figure 1

Figure 2: The aggregate of eight molecules of the aCD of Scheme 1 with n = 0, obtained from the second trial random a...

Jump to Figure 2

Figure 3: The first trial starting arrangement of sixty-four molecules within the large cell of 123.0 Å, symm...

Jump to Figure 3

Figure 4: The second trial starting arrangement of sixty-four molecules within the large cell of 123.0 Å, sym...

Jump to Figure 4

Figure 5: The first final arrangement of sixty-four molecules within the large periodic cell of 123.0 Å after...

Jump to Figure 5

Figure 6: The second final arrangement of sixty-four molecules within the large periodic cell of 123.0 Å afte...

Jump to Figure 6

Figure 7: R_H distribution by CONTIN (and Mie scattering normalization) analysis of SC2OH dispersion (2 mg mL⁻¹...

Jump to Figure 7

Album

Full Research Paper

Published 14 Jan 2016

Full text

Aggregation behaviour of amphiphilic cyclodextrins: the nucleation stage by atomistic molecular dynamics simulations

Giuseppina Raffaini,
Antonino Mazzaglia and
Fabio Ganazzoli

Beilstein J. Org. Chem. 2015, 11, 2459–2473, doi:10.3762/bjoc.11.267

PDF

Graphical Abstract

Scheme 1: Structure of an aCD functionalized with hydrophobic thioalkyl C2 (R = C₂H₅) or C6 (R = C₆H₁₃) chain...

Jump to Scheme 1

Figure 1: The final optimized geometry of the aCD molecule in vacuo (panel a) and in explicit water (panel b)...

Jump to Figure 1

Figure 2: Some relevant PDF’s calculated along the runs for the isolated aCD. a) The PDF of the glycosidic ox...

Jump to Figure 2

Figure 3: The distance between the oxygen atoms of two water molecules and the c.o.m. of the aCD plotted as a...

Jump to Figure 3

Figure 4: The PDF of the oxygen and of the hydrogen atoms of the water molecules (in red and in blue, respect...

Jump to Figure 4

Figure 5: The pairwise initial arrangements of two amphiphilic molecules that face the two hydrophobic H grou...

Jump to Figure 5

Figure 6: Final optimized geometries at equilibrium after the 30 ns MD runs obtained both in vacuo and in wat...

Jump to Figure 6

Figure 7: The starting arrangements (a–c) of the four α-CD molecules (top row) and the final arrangement afte...

Jump to Figure 7

Figure 8: The optimized geometry achieved by four aCD molecules in water by four molecules after the MD run. ...

Jump to Figure 8

Figure 9: a) The initial random arrangement of eight molecules of the model aCD in a space-filling representa...

Jump to Figure 9

Figure 10: The two aggregates obtained in water, each comprising three molecules of the model aCD, cluster A (...

Jump to Figure 10

Figure 11: The PDF of the S atoms of the H groups at the primary rim (black symbols) and of the oxygen atoms o...

Jump to Figure 11

Figure 12: The time change of the potential energy and of the van der Waals energy due to the dispersion and c...

Jump to Figure 12

Figure 13: a) The PDF of the eight molecules of the model aCD in water as a function of their distance r from ...

Jump to Figure 13

Album

Supp Info

Full Research Paper

Published 07 Dec 2015

Full text

Other Beilstein-Institut Open Science Activities

/ Help / Support & Contact / Alerts / Privacy Policy / Terms & Conditions / Impressum